[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate

C18H17F2NO6 — CID 2613656

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)cc(OC)c1
InChIInChI=1S/C18H17F2NO6/c1-24-14-7-12(8-15(9-14)25-2)21-16(22)10-26-17(23)11-3-5-13(6-4-11)27-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22)
InChIKeyXBPXSHZIJSEVQY-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.10
Rot. Bonds8

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 2613656) has the molecular formula C18H17F2NO6 and a molecular weight of 381.33 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID2613656
Molecular FormulaC18H17F2NO6
Molecular Weight381.33 g/mol
Exact Mass381.10
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)cc(OC)c1
InChIInChI=1S/C18H17F2NO6/c1-24-14-7-12(8-15(9-14)25-2)21-16(22)10-26-17(23)11-3-5-13(6-4-11)27-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22)
InChIKeyXBPXSHZIJSEVQY-UHFFFAOYSA-N
XLogP3.10
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-aminobenzoate
CID 23859785
[2-(3-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612551
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580671
N-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713910
[2-(methylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569623
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 2515065
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274917
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628902
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555986
N-[4-(difluoromethoxy)phenyl]-2-(3-methoxyphenoxy)acetamide
CID 2323436
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2399479

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 2613656) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate is COc1cc(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is XBPXSHZIJSEVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO6/c1-24-14-7-12(8-15(9-14)25-2)21-16(22)10-26-17(23)11-3-5-13(6-4-11)27-18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 381.33 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 2613656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).